Acta Physica Sinica, Volume. 69, Issue 5, 054205-1(2020)
Figures & Tables(8)
Fig. 1. Structures of crystals: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.
Fig. 3. Band structures of LN and different doped LN crystals: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.
Fig. 4. partial densities of states near the forbidden band: (a) LN; (b) LN1; (c) LN2; (d) LN3; (e) LN4; (f) LN5.
Table 1. Coordinates of atoms within LN crystal.
View tableView in ArticleTable 1. Coordinates of atoms within LN crystal.
Atom Oxidation state X/nm Y/nm Z/nm Li 1 0 0 0.2802 Nb 5 0 0 0 O –2 0.0477 0.3435 0.0633
Table 2. Samples of doped LN crystal.
View tableView in ArticleTable 2. Samples of doped LN crystal.
符号 LN1 LN2 LN3 LN4 LN5 晶体名称 Cu:LN Fe:LN Cu:Fe:LN Cu:Fe:Mg:LN Cu:Fe:Mg(E):LN 占位及电荷补偿 ${ {\rm{Cu} }_{\rm{Li} }^+}\text-{\rm{V} }_{\rm{Li} }^-$ ${ {\rm{Fe} }_{\rm{Li} }^{2+} }\text-{2\rm{V} }_{\rm{Li} }^-$ $ { {\rm{Fe} }_{\rm{Li} }^{2+} }\text-{\rm{Cu} }_{\rm{Li} }^+ \text-{3\rm{V} }_{\rm{Li} }^-$ $ { {\rm{Mg} }_{\rm{Li} }^{+}\text-{\rm{Fe} }_{\rm{Li} }^{2+} }\text-{\rm{Cu} }_{\rm{Li} }^+ \text-{4\rm{V} }_{\rm{Li} }^-$ $ { {\rm{3Mg} }_{\rm{Li} }^{+} }\text-{\rm{Mg} }_{\rm{Nb} }^{3-}\text-{\rm{Fe} }_{\rm{Nb} }^{2-} \text-{2\rm{Cu} }_{\rm{Li} }^+$
Table 3.
Geometry optimization result and experiment values of LN crystal.
LN晶体常数的几何优化值与实验值
View tableView in ArticleTable 3.
Geometry optimization result and experiment values of LN crystal.
LN晶体常数的几何优化值与实验值
Lattice parameter a/ nm b/ nm c/ nm V/ nm3 Experimental value 1.02966 1.02966 1.38630 1.27284 Optimization result 1.04829 1.04829 1.41321 1.33821
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Ya Luo, Yun Zhang, Jin-Ling Liang, Lin-Feng Liu.
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Received: Nov. 27, 2019
Accepted: --
Published Online: Nov. 16, 2020
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